Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The Co(II) atom in polymeric {[Co2(C10H2O8)(C4H4N2)(H2O)4]·2H2O}n exists in an octahedral coordination environment defined by the two O atoms of a chelating carboxyl group, the O atom of a monodentate carboxyl group of another benzene­tetra­carboxyl­ato unit, two water mol­ecules and the N atom of the pyrazine. The tetraanionic ligand and the N-heterocycle are located on inversion centers. The layer structure is linked by hydrogen bonds into a network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019342/bt6342sup1.cif
Contains datablocks I, sad

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019342/bt6342Isup2.hkl
Contains datablock I

CCDC reference: 225649

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.035
  • wR factor = 0.082
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.97
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12 O3 -CO1 -N1 -C6 -66.30 0.80 2.667 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17 O3 -CO1 -N1 -C7 103.00 0.80 2.667 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.840(10) ...... 4.00 su-Rat O2W -H2W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O3W -H3W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.840(10) ...... 4.00 su-Rat O2W -H2W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H2W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O3W -H3W1 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.98(4), Rep 1.980(10) ...... 4.00 su-Rat H2W2 -O1W 1.555 2.676 PLAT736_ALERT_1_C H...A Calc 1.89(4), Rep 1.890(10) ...... 4.00 su-Rat H2W1 -O3W 1.555 1.455 PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) . 1.11 Ratio
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: Atomic coordinates taken from isomorphous Ni compound (Yang et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetraaqua-1,2,4,5-benzenetetracarboxylato(pyrazine)dicobalt(II) dihydrate top
Crystal data top
[Co2(C10H2O8)(C4H4N2)(H2O)4]2H2OZ = 1
Mr = 556.16F(000) = 282
Triclinic, P1Dx = 1.970 Mg m3
a = 7.2342 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.0693 (5) ÅCell parameters from 3407 reflections
c = 9.3975 (6) Åθ = 2.3–28.3°
α = 96.114 (1)°µ = 1.85 mm1
β = 102.350 (1)°T = 298 K
γ = 116.053 (1)°Prism, red
V = 468.71 (5) Å30.48 × 0.27 × 0.16 mm
Data collection top
Bruker SMART APEX area-detector
diffractometer
2084 independent reflections
Radiation source: fine-focus sealed tube1780 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
φ and ω scanθmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.406, Tmax = 0.744k = 1010
4046 measured reflectionsl = 1212
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 0.95 w = 1/[σ2(Fo2) + (0.0368P)2]
where P = (Fo2 + 2Fc2)/3
2084 reflections(Δ/σ)max = 0.001
169 parametersΔρmax = 0.58 e Å3
6 restraintsΔρmin = 0.56 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.59863 (6)0.81673 (5)0.67725 (4)0.0166 (1)
O10.6569 (3)0.5746 (3)0.6870 (2)0.0210 (4)
O20.8620 (3)0.8419 (3)0.8516 (2)0.0219 (4)
O30.5967 (3)0.2952 (3)1.1917 (2)0.0223 (4)
O40.9069 (3)0.3398 (3)1.3400 (2)0.0320 (5)
N10.8300 (4)0.9316 (3)0.5603 (3)0.0210 (5)
O1w0.3430 (3)0.7086 (3)0.4829 (2)0.0214 (4)
O2w0.5962 (4)1.0663 (3)0.7297 (3)0.0293 (5)
O3w1.3414 (4)1.1001 (4)0.8937 (3)0.0429 (6)
C10.8078 (4)0.6723 (4)0.8059 (3)0.0158 (5)
C20.9101 (4)0.5805 (4)0.9022 (3)0.0163 (5)
C30.8154 (4)0.5053 (4)1.0089 (3)0.0192 (6)
C40.9025 (4)0.4239 (4)1.1074 (3)0.0167 (5)
C50.7962 (4)0.3456 (4)1.2231 (3)0.0189 (6)
C60.9991 (5)1.1008 (4)0.6194 (3)0.0255 (6)
C70.8319 (5)0.8298 (4)0.4400 (3)0.0259 (7)
H1w10.232 (3)0.683 (4)0.512 (3)0.03 (1)*
H1w20.297 (6)0.596 (2)0.438 (4)0.05 (1)*
H2w10.510 (5)1.084 (6)0.770 (4)0.07 (2)*
H2w20.624 (6)1.144 (5)0.674 (4)0.07 (1)*
H3w11.218 (3)1.023 (5)0.897 (5)0.06 (1)*
H3w21.424 (5)1.160 (5)0.980 (2)0.05 (1)*
H30.69070.50921.01500.023*
H61.00341.17520.70410.031*
H70.71660.70960.39550.031*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0166 (2)0.0233 (2)0.0167 (2)0.0122 (2)0.0091 (2)0.0098 (2)
O10.020 (1)0.024 (1)0.021 (1)0.013 (1)0.004 (1)0.005 (1)
O20.025 (1)0.022 (1)0.020 (1)0.013 (1)0.004 (1)0.005 (1)
O30.017 (1)0.038 (1)0.022 (1)0.016 (1)0.013 (1)0.017 (1)
O40.025 (1)0.059 (2)0.023 (1)0.023 (1)0.014 (1)0.024 (1)
N10.020 (1)0.028 (1)0.020 (1)0.013 (1)0.011 (1)0.012 (1)
O1w0.021 (1)0.026 (1)0.019 (1)0.011 (1)0.007 (1)0.006 (1)
O2w0.043 (1)0.029 (1)0.033 (1)0.024 (1)0.022 (1)0.016 (1)
O3w0.035 (2)0.059 (2)0.027 (1)0.018 (1)0.011 (1)0.001 (1)
C10.014 (1)0.023 (1)0.017 (1)0.010 (1)0.011 (1)0.010 (1)
C20.018 (1)0.020 (1)0.015 (1)0.011 (1)0.006 (1)0.005 (1)
C30.017 (1)0.026 (2)0.021 (2)0.014 (1)0.009 (1)0.008 (1)
C40.016 (1)0.020 (1)0.017 (1)0.009 (1)0.009 (1)0.007 (1)
C50.022 (1)0.023 (1)0.020 (2)0.014 (1)0.012 (1)0.010 (1)
C60.024 (2)0.030 (2)0.024 (2)0.012 (1)0.011 (1)0.006 (1)
C70.023 (2)0.026 (2)0.026 (2)0.007 (1)0.012 (1)0.008 (1)
Geometric parameters (Å, º) top
Co1—O12.179 (2)C3—C41.389 (4)
Co1—O22.147 (2)C4—C2ii1.393 (4)
Co1—O3i2.047 (2)C4—C51.500 (3)
Co1—O1w2.077 (2)C6—C7iii1.370 (4)
Co1—O2w2.030 (2)C7—C6iii1.370 (4)
Co1—N12.123 (2)O1w—H1w10.85 (1)
O1—C11.264 (3)O1w—H1w20.84 (1)
O2—C11.242 (3)O2w—H2w10.85 (1)
O3—C51.270 (3)O2w—H2w20.84 (1)
O4—C51.233 (3)O3w—H3w10.85 (1)
N1—C61.323 (4)O3w—H3w20.84 (1)
N1—C71.332 (4)C3—H30.93
C1—C21.500 (3)C6—H60.93
C2—C31.379 (3)C7—H70.93
C2—C4ii1.393 (4)
O1—Co1—O260.5 (1)C3—C2—C1116.9 (2)
O1—Co1—O3i84.6 (1)C4ii—C2—C1123.3 (2)
O1—Co1—O1w100.7 (1)C2—C3—C4121.3 (2)
O1—Co1—O2w163.7 (1)C3—C4—C2ii118.9 (2)
O1—Co1—N191.4 (1)C3—C4—C5119.8 (2)
O2—Co1—O3i88.1 (1)C2ii—C4—C5121.3 (2)
O2—Co1—O1w160.9 (1)O4—C5—O3125.7 (2)
O2—Co1—O2w104.1 (1)O4—C5—C4118.7 (2)
O2—Co1—N185.3 (1)O3—C5—C4115.6 (2)
O3i—Co1—O1w93.4 (1)N1—C6—C7iii122.2 (3)
O3i—Co1—O2w90.1 (1)N1—C7—C6iii121.1 (3)
O3i—Co1—N1173.3 (1)Co1—O1w—H1w1106 (2)
O1w—Co1—O2w95.0 (1)Co1—O1w—H1w2117 (3)
O1w—Co1—N192.7 (1)H1w1—O1w—H1w294 (3)
O2w—Co1—N192.3 (1)Co1—O2w—H2w1126 (3)
C1—O1—Co188.3 (2)Co1—O2w—H2w2121 (3)
C1—O2—Co190.3 (2)H2w1—O2w—H2w2105 (4)
C5—O3—Co1i126.2 (2)H3w1—O3w—H3w2111 (4)
C6—N1—C7116.7 (2)C2—C3—H3119.3
C6—N1—Co1119.8 (2)C4—C3—H3119.3
C7—N1—Co1122.7 (2)N1—C6—H6118.9
O2—C1—O1120.7 (2)C7iii—C6—H6118.9
O2—C1—C2118.7 (2)N1—C7—H7119.4
O1—C1—C2120.4 (2)C6iii—C7—H7119.4
C3—C2—C4ii119.7 (2)
O2w—Co1—O1—C116.0 (3)Co1—O2—C1—C2168.5 (2)
O3i—Co1—O1—C187.6 (1)Co1—O1—C1—O25.6 (2)
O1w—Co1—O1—C1180.0 (1)Co1—O1—C1—C2168.4 (2)
N1—Co1—O1—C187.0 (2)O2—C1—C2—C386.6 (3)
O2—Co1—O1—C13.2 (1)O1—C1—C2—C387.5 (3)
O2w—Co1—O2—C1171.3 (2)O2—C1—C2—C4ii90.5 (3)
O3i—Co1—O2—C181.7 (2)O1—C1—C2—C4ii95.4 (3)
O1w—Co1—O2—C113.0 (3)C4ii—C2—C3—C40.2 (5)
N1—Co1—O2—C197.5 (2)C1—C2—C3—C4177.5 (3)
O1—Co1—O2—C13.2 (1)C2—C3—C4—C2ii0.2 (5)
O2w—Co1—N1—C644.4 (2)C2—C3—C4—C5179.3 (2)
O3i—Co1—N1—C666.3 (8)Co1i—O3—C5—O41.9 (4)
O1w—Co1—N1—C6139.5 (2)Co1i—O3—C5—C4179.9 (2)
O2—Co1—N1—C659.6 (2)C3—C4—C5—O4153.3 (3)
O1—Co1—N1—C6119.8 (2)C2ii—C4—C5—O425.8 (4)
O2w—Co1—N1—C7146.3 (2)C3—C4—C5—O324.9 (4)
O3i—Co1—N1—C7103.0 (8)C2ii—C4—C5—O3156.1 (3)
O1w—Co1—N1—C751.2 (2)C7—N1—C6—C7iii0.5 (5)
O2—Co1—N1—C7109.8 (2)Co1—N1—C6—C7iii170.5 (2)
O1—Co1—N1—C749.5 (2)C6—N1—C7—C6iii0.5 (5)
Co1—O2—C1—O15.6 (2)Co1—N1—C7—C6iii170.1 (2)
Symmetry codes: (i) x+1, y+1, z+2; (ii) x+2, y+1, z+2; (iii) x+2, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O1iv0.84 (1)1.90 (2)2.645 (3)147 (3)
O1w—H1w1···O4i0.85 (1)1.87 (2)2.645 (3)152 (3)
O2w—H2w2···O1wv0.84 (1)1.98 (1)2.816 (3)171 (4)
O2w—H2w1···O3wvi0.85 (1)1.89 (1)2.723 (3)167 (4)
O3w—H3w1···O20.85 (1)2.25 (2)3.069 (3)165 (4)
O3w—H3w2···O3vii0.84 (1)1.99 (1)2.833 (3)175 (4)
Symmetry codes: (i) x+1, y+1, z+2; (iv) x+1, y+1, z+1; (v) x+1, y+2, z+1; (vi) x1, y, z; (vii) x+1, y+1, z.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds